4-[(2S,6S,7R,9S)-1-[2-(4-cyanophenoxy)ethyl]-9-hydroxy-3,5-dioxo-11-oxa-4-azatetracyclo[6.2.1.02,6.02,7]undecan-4-yl]naphthalene-1-carbonitrile

C29H21N3O5 — CID 163940613

IUPAC4-[(2S,6S,7R,9S)-1-[2-(4-cyanophenoxy)ethyl]-9-hydroxy-3,5-dioxo-11-oxa-4-azatetracyclo[6.2.1.02,6.02,7]undecan-4-yl]naphthalene-1-carbonitrile
SMILESN#Cc1ccc(OCCC23C[C@H](O)C(O2)[C@@H]2[C@@H]4C(=O)N(c5ccc(C#N)c6ccccc56)C(=O)[C@@]243)cc1
InChIInChI=1S/C29H21N3O5/c30-14-16-5-8-18(9-6-16)36-12-11-28-13-22(33)25(37-28)23-24-26(34)32(27(35)29(23,24)28)21-10-7-17(15-31)19-3-1-2-4-20(19)21/h1-10,22-25,33H,11-13H2/t22-,23-,24+,25?,28?,29+/m0/s1
InChIKeyRQQUDDITVCRRNH-WIONCPEASA-N
MW491.50 g/mol
LogP3.06
Rot. Bonds5

About 4-[(2S,6S,7R,9S)-1-[2-(4-cyanophenoxy)ethyl]-9-hydroxy-3,5-dioxo-11-oxa-4-azatetracyclo[6.2.1.02,6.02,7]undecan-4-yl]naphthalene-1-carbonitrile

4-[(2S,6S,7R,9S)-1-[2-(4-cyanophenoxy)ethyl]-9-hydroxy-3,5-dioxo-11-oxa-4-azatetracyclo[6.2.1.02,6.02,7]undecan-4-yl]naphthalene-1-carbonitrile (PubChem CID 163940613) has the molecular formula C29H21N3O5 and a molecular weight of 491.50 g/mol. Its IUPAC name is 4-[(2S,6S,7R,9S)-1-[2-(4-cyanophenoxy)ethyl]-9-hydroxy-3,5-dioxo-11-oxa-4-azatetracyclo[6.2.1.02,6.02,7]undecan-4-yl]naphthalene-1-carbonitrile.

Molecular Properties

Compound Name4-[(2S,6S,7R,9S)-1-[2-(4-cyanophenoxy)ethyl]-9-hydroxy-3,5-dioxo-11-oxa-4-azatetracyclo[6.2.1.02,6.02,7]undecan-4-yl]naphthalene-1-carbonitrile
PubChem CID163940613
Molecular FormulaC29H21N3O5
Molecular Weight491.50 g/mol
Exact Mass491.15
IUPAC Name4-[(2S,6S,7R,9S)-1-[2-(4-cyanophenoxy)ethyl]-9-hydroxy-3,5-dioxo-11-oxa-4-azatetracyclo[6.2.1.02,6.02,7]undecan-4-yl]naphthalene-1-carbonitrile
SMILESN#Cc1ccc(OCCC23C[C@H](O)C(O2)[C@@H]2[C@@H]4C(=O)N(c5ccc(C#N)c6ccccc56)C(=O)[C@@]243)cc1
InChIInChI=1S/C29H21N3O5/c30-14-16-5-8-18(9-6-16)36-12-11-28-13-22(33)25(37-28)23-24-26(34)32(27(35)29(23,24)28)21-10-7-17(15-31)19-3-1-2-4-20(19)21/h1-10,22-25,33H,11-13H2/t22-,23-,24+,25?,28?,29+/m0/s1
InChIKeyRQQUDDITVCRRNH-WIONCPEASA-N
XLogP3.06
TPSA123.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.50
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-[(3aS,5R,7aR)-7-[2-(4-cyanophenoxy)ethyl]-5-methoxy-4-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
CID 71020769
4-[(3aR,4S,7S,7aS)-4-methyl-1,3-dioxo-7-[2-[(3-oxo-1-benzofuran-6-yl)oxy]ethyl]-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
CID 68542972
4-[(3aR)-4-[(E)-3-(4-cyanophenyl)prop-2-enyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
CID 163487065
4-[(3aS,7aR)-7-[3-(4-cyanophenyl)propyl]-4,7a-dimethyl-1,3-dioxo-5,6-dihydro-3aH-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
CID 70917530
2-[(3aS,7aR)-2-(4-cyanonaphthalen-1-yl)-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]ethyl acetate
CID 173091634
4-[(3aS,4S,7S,7aR)-4-[2-(2,3-dimethylphenoxy)ethyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
CID 68906763
4-[(5S,7aS)-5-hydroxy-7-(2-hydroxyethyl)-4-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
CID 142104856
4-[(3aS,5R,7aR)-5-hydroxy-4-methyl-7-[2-(1-methylindazol-3-yl)oxyethyl]-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
CID 152941133
4-[(3aR,7R,7aS)-2-(4-cyanonaphthalen-1-yl)-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]butanoic acid
CID 68544335
4-[(3aR,4R,5S,7R,7aS)-7-[2-(1,3-benzoxazol-2-yloxy)ethyl]-5-hydroxy-4-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
CID 68902786
4-[7-(2-hydroxyethyl)-5-methoxy-4-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
CID 23395255
4-[(3aR,5S,7aS)-4-ethyl-5-methoxy-1,3-dioxo-7-(2-sulfanyloxyethyl)-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
CID 89194625

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,6S,7R,9S)-1-[2-(4-cyanophenoxy)ethyl]-9-hydroxy-3,5-dioxo-11-oxa-4-azatetracyclo[6.2.1.02,6.02,7]undecan-4-yl]naphthalene-1-carbonitrile?
The IUPAC name of 4-[(2S,6S,7R,9S)-1-[2-(4-cyanophenoxy)ethyl]-9-hydroxy-3,5-dioxo-11-oxa-4-azatetracyclo[6.2.1.02,6.02,7]undecan-4-yl]naphthalene-1-carbonitrile (CID 163940613) is 4-[(2S,6S,7R,9S)-1-[2-(4-cyanophenoxy)ethyl]-9-hydroxy-3,5-dioxo-11-oxa-4-azatetracyclo[6.2.1.02,6.02,7]undecan-4-yl]naphthalene-1-carbonitrile.
What is the SMILES notation for 4-[(2S,6S,7R,9S)-1-[2-(4-cyanophenoxy)ethyl]-9-hydroxy-3,5-dioxo-11-oxa-4-azatetracyclo[6.2.1.02,6.02,7]undecan-4-yl]naphthalene-1-carbonitrile?
The canonical SMILES for 4-[(2S,6S,7R,9S)-1-[2-(4-cyanophenoxy)ethyl]-9-hydroxy-3,5-dioxo-11-oxa-4-azatetracyclo[6.2.1.02,6.02,7]undecan-4-yl]naphthalene-1-carbonitrile is N#Cc1ccc(OCCC23C[C@H](O)C(O2)[C@@H]2[C@@H]4C(=O)N(c5ccc(C#N)c6ccccc56)C(=O)[C@@]243)cc1.
What is the InChIKey of 4-[(2S,6S,7R,9S)-1-[2-(4-cyanophenoxy)ethyl]-9-hydroxy-3,5-dioxo-11-oxa-4-azatetracyclo[6.2.1.02,6.02,7]undecan-4-yl]naphthalene-1-carbonitrile?
The InChIKey is RQQUDDITVCRRNH-WIONCPEASA-N. The full InChI is InChI=1S/C29H21N3O5/c30-14-16-5-8-18(9-6-16)36-12-11-28-13-22(33)25(37-28)23-24-26(34)32(27(35)29(23,24)28)21-10-7-17(15-31)19-3-1-2-4-20(19)21/h1-10,22-25,33H,11-13H2/t22-,23-,24+,25?,28?,29+/m0/s1.
What are the key properties of 4-[(2S,6S,7R,9S)-1-[2-(4-cyanophenoxy)ethyl]-9-hydroxy-3,5-dioxo-11-oxa-4-azatetracyclo[6.2.1.02,6.02,7]undecan-4-yl]naphthalene-1-carbonitrile?
4-[(2S,6S,7R,9S)-1-[2-(4-cyanophenoxy)ethyl]-9-hydroxy-3,5-dioxo-11-oxa-4-azatetracyclo[6.2.1.02,6.02,7]undecan-4-yl]naphthalene-1-carbonitrile has a molecular weight of 491.50 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,6S,7R,9S)-1-[2-(4-cyanophenoxy)ethyl]-9-hydroxy-3,5-dioxo-11-oxa-4-azatetracyclo[6.2.1.02,6.02,7]undecan-4-yl]naphthalene-1-carbonitrile is sourced from PubChem (CID 163940613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).